Sinensol E
PubChem CID: 11796980
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| Compound Synonyms | sinensol E, 6-((4-hydroxyphenyl)methyl)-2-(2-hydroxypropan-2-yl)-7-methoxy-2,3,4,5-tetrahydronaphtho(2,1-e)(1)benzofuran-9-ol, 6-[(4-hydroxyphenyl)methyl]-2-(2-hydroxypropan-2-yl)-7-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-9-ol, CHEMBL470027, 312583-50-9 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(4-hydroxyphenyl)methyl]-2-(2-hydroxypropan-2-yl)-7-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-9-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C27H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCGQQYGGYOKOMB-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Sinensol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 432.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.842749200000001 |
| Inchi | InChI=1S/C27H28O5/c1-27(2,30)25-13-21-17-8-9-19-20(12-15-4-6-16(28)7-5-15)24(31-3)14-22(29)26(19)18(17)10-11-23(21)32-25/h4-7,10-11,14,25,28-30H,8-9,12-13H2,1-3H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC3=C2CCC4=C3C(=CC(=C4CC5=CC=C(C=C5)O)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients